ethyl 2-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl-(4-nitrobenzoyl)amino]benzoate

C30H30FN3O6 — CID 19689985

IUPACethyl 2-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl-(4-nitrobenzoyl)amino]benzoate
SMILESCCOC(=O)c1ccccc1N(CCN1CCC(C(=O)c2ccc(F)cc2)CC1)C(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C30H30FN3O6/c1-2-40-30(37)26-5-3-4-6-27(26)33(29(36)23-9-13-25(14-10-23)34(38)39)20-19-32-17-15-22(16-18-32)28(35)21-7-11-24(31)12-8-21/h3-14,22H,2,15-20H2,1H3
InChIKeyCRQMCEPNCCIPTN-UHFFFAOYSA-N
MW547.58 g/mol
LogP5.15
Rot. Bonds10

About ethyl 2-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl-(4-nitrobenzoyl)amino]benzoate

ethyl 2-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl-(4-nitrobenzoyl)amino]benzoate (PubChem CID 19689985) has the molecular formula C30H30FN3O6 and a molecular weight of 547.58 g/mol. Its IUPAC name is ethyl 2-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl-(4-nitrobenzoyl)amino]benzoate.

Molecular Properties

Compound Nameethyl 2-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl-(4-nitrobenzoyl)amino]benzoate
PubChem CID19689985
Molecular FormulaC30H30FN3O6
Molecular Weight547.58 g/mol
Exact Mass547.21
IUPAC Nameethyl 2-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl-(4-nitrobenzoyl)amino]benzoate
SMILESCCOC(=O)c1ccccc1N(CCN1CCC(C(=O)c2ccc(F)cc2)CC1)C(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C30H30FN3O6/c1-2-40-30(37)26-5-3-4-6-27(26)33(29(36)23-9-13-25(14-10-23)34(38)39)20-19-32-17-15-22(16-18-32)28(35)21-7-11-24(31)12-8-21/h3-14,22H,2,15-20H2,1H3
InChIKeyCRQMCEPNCCIPTN-UHFFFAOYSA-N
XLogP5.15
TPSA110.06 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.58
LogP ≤ 55.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl-(4-nitrobenzoyl)amino]benzoate?
The IUPAC name of ethyl 2-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl-(4-nitrobenzoyl)amino]benzoate (CID 19689985) is ethyl 2-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl-(4-nitrobenzoyl)amino]benzoate.
What is the SMILES notation for ethyl 2-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl-(4-nitrobenzoyl)amino]benzoate?
The canonical SMILES for ethyl 2-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl-(4-nitrobenzoyl)amino]benzoate is CCOC(=O)c1ccccc1N(CCN1CCC(C(=O)c2ccc(F)cc2)CC1)C(=O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of ethyl 2-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl-(4-nitrobenzoyl)amino]benzoate?
The InChIKey is CRQMCEPNCCIPTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30FN3O6/c1-2-40-30(37)26-5-3-4-6-27(26)33(29(36)23-9-13-25(14-10-23)34(38)39)20-19-32-17-15-22(16-18-32)28(35)21-7-11-24(31)12-8-21/h3-14,22H,2,15-20H2,1H3.
What are the key properties of ethyl 2-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl-(4-nitrobenzoyl)amino]benzoate?
ethyl 2-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl-(4-nitrobenzoyl)amino]benzoate has a molecular weight of 547.58 g/mol, XLogP of 5.15, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl-(4-nitrobenzoyl)amino]benzoate is sourced from PubChem (CID 19689985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).